Exploring flux representations of complex kinetics networks

Abstract

To extract meaningful information from complex kinetic models involving a large number of species and reactions, advanced computational techniques are required. In this work, new approaches have been proposed based on element flux calculations for systematic kinetic analysis of complex reaction models. These approaches quantify element transformation flux between species to determine a metric that accurately captures the production and consumption of species. Furthermore, a graph searching procedure is employed to retrieve all possible reaction pathways from the highly complex reaction networks. Element fluxes involved in these pathways provide an indicator to quantitatively evaluate pathway activities. Based on pathway activities, a novel approach is proposed to project the totality of the information contained in pathway weights onto a single scalar, reactivity status indicator, which enables a compact representation of local chemistry. The proposed approaches are illustrated with highly complex kinetic mechanisms describing oxidation of n-pentane, n-heptane, and a biodiesel surrogate methyl-butanoate. © 2011 American Institute of Chemical Engineers AIChE J, 2012